1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone

C17H16N2O3S2 — CID 155565670

IUPAC1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone
SMILESCc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)nc(C)c2c1C
InChIInChI=1S/C17H16N2O3S2/c1-8-10(3)24-16-15(8)9(2)18-17(19-16)23-7-14(22)11-4-5-12(20)13(21)6-11/h4-6,20-21H,7H2,1-3H3
InChIKeyYYQLIDOCLBDSSV-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.00
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone (PubChem CID 155565670) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone
PubChem CID155565670
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone
SMILESCc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)nc(C)c2c1C
InChIInChI=1S/C17H16N2O3S2/c1-8-10(3)24-16-15(8)9(2)18-17(19-16)23-7-14(22)11-4-5-12(20)13(21)6-11/h4-6,20-21H,7H2,1-3H3
InChIKeyYYQLIDOCLBDSSV-UHFFFAOYSA-N
XLogP4.00
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)thio]ethanone
CID 715454
1-(3,4-Dihydroxyphenyl)-2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylethanone
CID 3826564
1-(3,4-Dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
CID 6618779
1-(3,4-Dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone
CID 1305489
1-(3,4-Dihydroxyphenyl)-2-((5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio)ethanone
CID 4434313
1-(3,4-Dihydroxyphenyl)-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}ethanone
CID 4749919
1-(3,4-Dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone
CID 7468831
1-(3,4-Dihydroxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
CID 8276964
1-(3,4-Dihydroxyphenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone
CID 24387078
1-(4-Methoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1076014
1-(3,4-Dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 1144538
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1452482

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone (CID 155565670) is 1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone is Cc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)nc(C)c2c1C.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone?
The InChIKey is YYQLIDOCLBDSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-8-10(3)24-16-15(8)9(2)18-17(19-16)23-7-14(22)11-4-5-12(20)13(21)6-11/h4-6,20-21H,7H2,1-3H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone has a molecular weight of 360.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(4,5,6-trimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 155565670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).